5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole

C11H17F3N2 — CID 58157377

IUPAC5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc(C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C11H17F3N2/c1-7(2)16-9(10(3,4)5)6-8(15-16)11(12,13)14/h6-7H,1-5H3
InChIKeyKBRMOTSOONNCAH-UHFFFAOYSA-N
MW234.26 g/mol
LogP3.78
Rot. Bonds1

About 5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole

5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 58157377) has the molecular formula C11H17F3N2 and a molecular weight of 234.26 g/mol. Its IUPAC name is 5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID58157377
Molecular FormulaC11H17F3N2
Molecular Weight234.26 g/mol
Exact Mass234.13
IUPAC Name5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc(C(F)(F)F)cc1C(C)(C)C
InChIInChI=1S/C11H17F3N2/c1-7(2)16-9(10(3,4)5)6-8(15-16)11(12,13)14/h6-7H,1-5H3
InChIKeyKBRMOTSOONNCAH-UHFFFAOYSA-N
XLogP3.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.26
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 58157377) is 5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole is CC(C)n1nc(C(F)(F)F)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is KBRMOTSOONNCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2/c1-7(2)16-9(10(3,4)5)6-8(15-16)11(12,13)14/h6-7H,1-5H3.
What are the key properties of 5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 234.26 g/mol, XLogP of 3.78, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 58157377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).